GENERAL INFO

Title: Se_29_P_1_29_O_P_1_29_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488020
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2OSe
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 Se2 1.597568
Se2 N8 1.840679
Se2 N3 1.838667
N3 C4 1.372870
N3 C7 1.375869
C4 C5 1.363399
C4 H13 1.076897
C5 C6 1.422174
C5 H14 1.077774
C6 H15 1.077595
C6 C7 1.362573
C7 H16 1.078246
N8 C9 1.373195
N8 C12 1.376026
C9 C10 1.363505
C9 H17 1.076833
C10 C11 1.421820
C10 H18 1.077901
C11 H19 1.077737
C11 C12 1.362471
C12 H20 1.078241

Total SCF energy

Value Units
Total Energy -2893.68489675 Eh
Nuclear Repulsion 1051.05870091 Eh
Electronic Energy -3944.74359766 Eh
One Electron Energy -6100.55932862 Eh
Two Electron Energy 2155.81573096 Eh
Potential Energy -5782.00569770 Eh
Kinetic Energy 2888.32080095 Eh
Virial Ratio 2.00185717

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.24616 -0.29018 -0.04401
y 20.66924 -20.49907 0.17017
z 0.93950 0.00488 0.94438
μ [Debye] 2.44164

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2893.68489675 Eh
Dispersion correction -0.01305558 Eh
Final Single Point Energy -2893.66234774 Eh
Nuclear Repulsion 1051.05870091 Eh
Zero point vibrational energy 0.15256509 Eh
Total enthalpy -2893.49805896 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01416008 Eh
Rotational entropy 0.01482663 Eh
Translational entropy 0.02003305 Eh
Final entropy 0.04901977 Eh
Final Gibbs free energy -2893.54707872 Eh

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